Information card for entry 1552559

Structure parameters

• Formula: C19 H12 Br N O4
• Calculated formula: C19 H12 Br N O4
• SMILES: Brc1ccc(c2cn3c4c(OC(=O)c3c2C(=O)OC)cccc4)cc1
• Title of publication: Synthesis and Biological Assessment of Pyrrolobenzoxazine Scaffold as a Potent Antioxidant.
• Authors of publication: Kundu, Tania; Bhattacharjee, Bharati; Hazra, Subhenjit; Ghosh, Arnab K.; Bandyopadhyay, Debasish; Pramanik, Animesh
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2019
• Journal volume: 62
• Journal issue: 13
• Pages of publication: 6315 - 6329
• a: 7.513 ± 0.013 Å
• b: 13.49 ± 0.02 Å
• c: 32.45 ± 0.06 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3289 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No